MMsINC Database Search


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MMsINC code: MMs01445942

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1cc(ccc1)C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C20H19NO4/c1-12-18(16-9-4-5-10-17(16)21-12)19(22)13(2)25-20(23)14-7-6-8-15(11-14)24-3/h4-11,13,21H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0809 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.84674	SlogP: 3.91312	Reactive groups: 0

Topological Properties
Globularity: 0.0463278	Sterimol/B1: 2.39497	Sterimol/B2: 3.74458	Sterimol/B3: 3.84659
Sterimol/B4: 7.49563	Sterimol/L: 19.3234

Surface and Volume Properties
Accessible surface: 600.599	Positive charged surface: 356.678	Negative charged surface: 241.09	Volume: 326.625
Hydrophobic surface: 489.175	Hydrophilic surface: 111.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.